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Information card for entry 4031023
Preview
Coordinates | 4031023.cif |
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Original paper (by DOI) | HTML |
Chemical name | 2-[4,5-Bis(propylthio)-1,3-dithiol-2-ylidene]- 5-(4-dimethylaminophenyl)-5H-1,3-dithiolo[4,5-c]pyrrole |
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Formula | C22 H26 N2 S6 |
Calculated formula | C22 H26 N2 S6 |
Title of publication | Tuning of tetrathiafulvalene properties: versatile synthesis of N-arylated monopyrrolotetrathiafulvalenes via Ullmann-type coupling reactions. |
Authors of publication | Azov, Vladimir A.; Janott, Diana; Schlüter, Dirk; Zeller, Matthias |
Journal of publication | Beilstein journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 11 |
Pages of publication | 860 - 868 |
a | 11.5871 ± 0.0004 Å |
b | 12.1431 ± 0.0005 Å |
c | 18.897 ± 0.0008 Å |
α | 94.0239 ± 0.0014° |
β | 90.9921 ± 0.0013° |
γ | 117.911 ± 0.0012° |
Cell volume | 2339.99 ± 0.16 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0642 |
Residual factor for significantly intense reflections | 0.048 |
Weighted residual factors for significantly intense reflections | 0.1063 |
Weighted residual factors for all reflections included in the refinement | 0.1162 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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